You don’t say quite how you are doing this. There is an option in the i2 pipeline to add waters using coot when the r factor falls below some assigned value. This is done using COOT. One can debate whether it is a useful option or whether the user would be better o open COOT and supervise the water search.. Eleanor
On Sat, 12 Sep 2020 at 16:56, Jon Cooper < 0000488a26d62010-dmarc-requ...@jiscmail.ac.uk> wrote: > Hello, I'm not totally up-to-the minute with this but I didn't know that > refmac itself added waters so maybe it's another program in an i2 pipeline, > or something. However, I know another excellent refinement program that > does ;-) and an excellent graphics program that does, too ;-0 > > In the past, we have added well-defined water molecule when the R-factor > goes into the mid-to-low thirties, or lower. > > Anything above 2 sigma in a delta-F map making sensible H-bonds is likely > to be real but you can lower that cutoff a bit (~1.5) if your resolution is > not brilliant. > > Glad to be corrected on this. > > Best wishes, Jon Cooper. > > jon.b.coo...@protonmail.com > > > > > > -------- Original Message -------- > On 12 Sep 2020, 11:06, Luca Mazzei < luca.mazz...@unibo.it> wrote: > > > Dear CCP4 people, > > > I am approaching in these days to the new CCP4i2 interface and, in > particular, to REFMAC. Can anyone quickly explain what the factor R, that > must be chosen in order to automatically add water molecules, is? How can I > relate this value with the previous DELFWT and FWT map values? > > > Thanks, > > > Luca > > > Luca Mazzei - PhD > > > Department of Pharmacy and Biotechnology > > > University of Bologna > <https://www.google.com/maps/search/Bologna+%0D%0AViale+Giuseppe+Fanin,+40+-+40127+%0D%0ABologna+-+Italy?entry=gmail&source=g> > > > Viale Giuseppe Fanin, 40 - 40127 > <https://www.google.com/maps/search/Bologna+%0D%0AViale+Giuseppe+Fanin,+40+-+40127+%0D%0ABologna+-+Italy?entry=gmail&source=g> > > > Bologna - Italy > <https://www.google.com/maps/search/Bologna+%0D%0AViale+Giuseppe+Fanin,+40+-+40127+%0D%0ABologna+-+Italy?entry=gmail&source=g> > > > ######################################################################## > > > To unsubscribe from the CCP4BB list, click the following link: > > > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ > > > > > > > > > > ------------------------------ > > > To unsubscribe from the CCP4BB list, click the following link: > > > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > > > > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
